ACCESSION: MSBNK-UFZ-UF414102
RECORD_TITLE: 4-Aminoazobenzene; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4141

CH$NAME: 4-Aminoazobenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁N₃
CH$EXACT_MASS: 197.0953
CH$SMILES: NC1=CC=C(C=C1)\N=N\C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+
CH$LINK: CAS 60-09-3
CH$LINK: CHEBI 233869
CH$LINK: INCHIKEY QPQKUYVSJWQSDY-CCEZHUSRSA-N
CH$LINK: CHEMSPIDER 5828
CH$LINK: COMPTOX DTXSID6024460

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.336 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 198.1032
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1026
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-004i-9300000000-a745c70b5e39c99cfa4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0388 C6H5+ 1 77.0386 2.88
  81.0338 C5H5O+ 1 81.0335 3.84
  93.0577 C6H7N+ 1 93.0573 3.86
  95.0495 C6H7O+ 1 95.0491 3.47
  105.0451 C6H5N2+ 1 105.0447 3.56
  106.053 C6H6N2+ 1 106.0525 3.79
  169.0893 C12H11N+ 1 169.0886 4.23
  181.0764 C12H9N2+ 1 181.076 1.86
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  77.0388 1381859.9 999
  81.0338 3938.9 2
  93.0577 121620.2 87
  95.0495 172861.9 124
  105.0451 551203.4 398
  106.053 46969.5 33
  169.0893 3507.2 2
  181.0764 3311.3 2
//